sodium 2-[3-[[4-azaniumyl-6-oxidanidyl-2,3-bis(oxidanyl)-6-oxidanylidene-hexanoyl]amino]-5-methyl-2-oxidanyl-hexyl]-6-oxidanyl-benzoate

Systemtic Name: sodium 2-[3-[[4-azaniumyl-6-oxidanidyl-2,3-bis(oxidanyl)-6-oxidanylidene-hexanoyl]amino]-5-methyl-2-oxidanyl-hexyl]-6-oxidanyl-benzoate Openeye Name: sodium 2-[3-[(4-azaniumyl-2,3-dihydroxy-6-oxido-6-oxo-hexanoyl)amino]-2-hydroxy-5-methyl-hexyl]-6-hydroxy-benzoate CAS Name: sodium 2-[3-[(4-ammonio-2,3-dihydroxy-6-oxido-1,6-dioxohexyl)amino]-2-hydroxy-5-methylhexyl]-6-hydroxybenzoate IUPAC Name: sodium 2-[3-[(4-azaniumyl-2,3-dihydroxy-6-oxido-6-oxohexanoyl)amino]-2-hydroxy-5-methylhexyl]-6-hydroxybenzoate Traditional Name: sodium 2-[3-[(4-ammonio-2,3-dihydroxy-6-keto-6-oxido-hexanoyl)amino]-2-hydroxy-5-methyl-hexyl]-6-hydroxy-benzoate Formula: C20H29N2NaO9 MolecularWeight: 464.44203

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(CC1=C(C(=CC=C1)O)C(=O)[O-])O)NC(=O)C(C(C(CC(=O)[O-])[NH3+])O)O.[Na+]

Isomeric SMILES

CC(C)CC(C(CC1=C(C(=CC=C1)O)C(=O)[O-])O)NC(=O)C(C(C(CC(=O)[O-])[NH3+])O)O.[Na+]

InChI

InChI=1S/C20H30N2O9.Na/c1-9(2)6-12(22-19(29)18(28)17(27)11(21)8-15(25)26)14(24)7-10-4-3-5-13(23)16(10)20(30)31;/h3-5,9,11-12,14,17-18,23-24,27-28H,6-8,21H2,1-2H3,(H,22,29)(H,25,26)(H,30,31);/q;+1/p-1